GENERAL INFO

Title: 000011126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -591.822062221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5031 -0.8206 0.0001 0.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4053 -41.6605 -46.9605 -0.6606 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -591.822041649 Eh
Zero-point correction 0.092601 Eh
Thermal correction to Energy 0.098545 Eh
Thermal correction to Enthalpy 0.099490 Eh
Thermal correction to Gibbs Free Energy 0.062793 Eh
Sum of electronic and zero-point Energies -591.729441 Eh
Sum of electronic and thermal Energies -591.723496 Eh
Sum of electronic and thermal Enthalpies -591.722552 Eh
Sum of electronic and thermal Free Energies -591.759249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 0.7795 0.0001 0.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3601 -41.3390 -46.9603 -0.3733 -0.0003 -0.0001

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